2-(4-fluorophenyl)-1-nitropyrrolo[2,1-a]isoquinoline-3-carbonitrile

C19H10FN3O2 — CID 50901612

IUPAC2-(4-fluorophenyl)-1-nitropyrrolo[2,1-a]isoquinoline-3-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)c([N+](=O)[O-])c2c3ccccc3ccn12
InChIInChI=1S/C19H10FN3O2/c20-14-7-5-13(6-8-14)17-16(11-21)22-10-9-12-3-1-2-4-15(12)18(22)19(17)23(24)25/h1-10H
InChIKeyJNIZZYZMPMJSSB-UHFFFAOYSA-N
MW331.31 g/mol
LogP4.68
Rot. Bonds2

About 2-(4-fluorophenyl)-1-nitropyrrolo[2,1-a]isoquinoline-3-carbonitrile

2-(4-fluorophenyl)-1-nitropyrrolo[2,1-a]isoquinoline-3-carbonitrile (PubChem CID 50901612) has the molecular formula C19H10FN3O2 and a molecular weight of 331.31 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-nitropyrrolo[2,1-a]isoquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-nitropyrrolo[2,1-a]isoquinoline-3-carbonitrile
PubChem CID50901612
Molecular FormulaC19H10FN3O2
Molecular Weight331.31 g/mol
Exact Mass331.08
IUPAC Name2-(4-fluorophenyl)-1-nitropyrrolo[2,1-a]isoquinoline-3-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)c([N+](=O)[O-])c2c3ccccc3ccn12
InChIInChI=1S/C19H10FN3O2/c20-14-7-5-13(6-8-14)17-16(11-21)22-10-9-12-3-1-2-4-15(12)18(22)19(17)23(24)25/h1-10H
InChIKeyJNIZZYZMPMJSSB-UHFFFAOYSA-N
XLogP4.68
TPSA71.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-nitropyrrolo[2,1-a]isoquinoline-3-carbonitrile?
The IUPAC name of 2-(4-fluorophenyl)-1-nitropyrrolo[2,1-a]isoquinoline-3-carbonitrile (CID 50901612) is 2-(4-fluorophenyl)-1-nitropyrrolo[2,1-a]isoquinoline-3-carbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-1-nitropyrrolo[2,1-a]isoquinoline-3-carbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-1-nitropyrrolo[2,1-a]isoquinoline-3-carbonitrile is N#Cc1c(-c2ccc(F)cc2)c([N+](=O)[O-])c2c3ccccc3ccn12.
What is the InChIKey of 2-(4-fluorophenyl)-1-nitropyrrolo[2,1-a]isoquinoline-3-carbonitrile?
The InChIKey is JNIZZYZMPMJSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10FN3O2/c20-14-7-5-13(6-8-14)17-16(11-21)22-10-9-12-3-1-2-4-15(12)18(22)19(17)23(24)25/h1-10H.
What are the key properties of 2-(4-fluorophenyl)-1-nitropyrrolo[2,1-a]isoquinoline-3-carbonitrile?
2-(4-fluorophenyl)-1-nitropyrrolo[2,1-a]isoquinoline-3-carbonitrile has a molecular weight of 331.31 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-nitropyrrolo[2,1-a]isoquinoline-3-carbonitrile is sourced from PubChem (CID 50901612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).